{1-methyl-4-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl}methanol

• ChemBase编号: 398837
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C13H21N3O2S/c1-9(2)11-8-19-12(14-11)13(18)16-5-4-15(3)10(6-16)7-17/h8-10,17H,4-7H2,1-3H3
• InChIKey: TYTBKMSGOZGIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-4-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl}methanol
• IUPAC传统名: [4-(4-isopropyl-1,3-thiazole-2-carbonyl)-1-methylpiperazin-2-yl]methanol
• 别名: {4-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22694346
• LogD (pH = 7.4): 0.879446
• Log P: 0.89925283
• 摩尔折射率: 75.4209 cm^3
• 极化性: 28.912855 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3